Information card for entry 7015046

Structure parameters

• Formula: C14 H6 As2 Fe4 O12 Se
• Calculated formula: C14 H6 As2 Fe4 O12 Se
• SMILES: [Se]12[As]3([Fe]45([As]6([Fe]34(C#[O])(C#[O])C#[O])([Fe]315([Fe]26(C3=O)(C#[O])(C#[O])C#[O])(C#[O])C#[O])C)(C#[O])(C#[O])C#[O])C
• Title of publication: Dimerization of pentanuclear clusters [Fe(3)Q(AsMe)(CO)(9)] (Q = Se, Te) as a conversion pathway to novel cubane-like aggregates.
• Authors of publication: Pushkarevsky, Nikolay A.; Konchenko, Sergey N.; Zabel, Manfred; Bodensteiner, Michael; Scheer, Manfred
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 2067 - 2074
• a: 9.9663 ± 0.0004 Å
• b: 10.5051 ± 0.0004 Å
• c: 10.6381 ± 0.0005 Å
• α: 85.208 ± 0.004°
• β: 85.591 ± 0.004°
• γ: 79.623 ± 0.004°
• Cell volume: 1089.56 ± 0.08 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No